Search Results for "chemical structure"
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Showing 7 open source projects for "chemical structure"
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ChemCanvas
Chemical structure drawing tool
This is targeted to be the most intuitive opensource 2D chemical drawing tool. You can draw organic chemical structures and reactions very easily and quickly. Available to download for Windows and Linux (AppImage, Flatpak, Snap) -
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SDF Merger
Desktop application for merging multiple SDF files into a single SDF
...Language: Python 3 2. GUI Framework: Tkinter 3. Chemistry Library: RDKit for chemical data processing 4. File Formats: Input/Output in SDF format Citation Md. Ismiel Hossen, A. (2026). SDF Merger: A Desktop and Web Tool for Merging Chemical Structure Data Files (v1.1). Zenodo. https://doi.org/10.5281/zenodo.18291398 -
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FEATool Multiphysics - FEA & CFD Toolbox
FEATool Multiphysics is an easy-to-use FEA and CFD Simulation Toolbox
FEATool Multiphysics (https://www.featool.com) is a fully integrated toolbox for computer aided engineering CAE, finite element analysis & fluid dynamics simulations. With a very easy-to-use GUI, anyone is now able to quickly set up and perform large scale dynamical and complex engineering physics simulations, with coupled fluid flow, heat transfer, structural mechanics, chemical transport, and electromagnetics effects, without having to learn complex programming. In addition to... -
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to... -
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RASPnmr
Protein NMR backbone resonance assignment
...Uniquely, RASP is capable of extensive assignments even in the abscence of Cbeta chemical shift information: over a test set of 154 proteins RASP assigns 88 % of residues with an accuracy of 99.7 %, using only information available from HNCO and HNCA spectra. RASP is described here: MacRaild and Norton (2014) RASP: Rapid and robust backbone chemical shift assignments from protein structure. J Biomol NMR doi:10.1007/s10858-014-9813-7 -
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DANGLE: A Bayesian inferential prediction method for protein backbone dihedral angles and secondary structure assignments, solely from sequence information, experimental chemical shifts and a database of known protein structures and their shifts.
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A drawing program for chemical structure formulas, in the vein of chemtool, BKChem, EasyChem, or Xdrawchem.
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